# Ab-initio phonon calculation for LiP / P2_1/c (14) / materials id 9588

https://mdr.nims.go.jp/datasets/8e2cfdfc-f8b8-448e-ae0a-af6d5b53d718

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7cdcd7ae-faad-478b-8613-647cfa42f3e5/download) ([Detail](https://mdr.nims.go.jp/filesets/7cdcd7ae-faad-478b-8613-647cfa42f3e5.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/648fc4a6-91c7-466c-9240-e14b88075bb9/download) ([Detail](https://mdr.nims.go.jp/filesets/648fc4a6-91c7-466c-9240-e14b88075bb9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/28cbe8c2-c144-45f2-91e3-97072aab822a/download) ([Detail](https://mdr.nims.go.jp/filesets/28cbe8c2-c144-45f2-91e3-97072aab822a.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/665584c0-3b99-4a6d-b5fe-4cf6d51de15a/download) ([Detail](https://mdr.nims.go.jp/filesets/665584c0-3b99-4a6d-b5fe-4cf6d51de15a.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56831c34-5b8b-413f-a9da-1b8f78c722fb/download) ([Detail](https://mdr.nims.go.jp/filesets/56831c34-5b8b-413f-a9da-1b8f78c722fb.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0fd392c-c4b5-4d54-95bc-aa79b1ad3218/download) ([Detail](https://mdr.nims.go.jp/filesets/d0fd392c-c4b5-4d54-95bc-aa79b1ad3218.md))

## Id

8e2cfdfc-f8b8-448e-ae0a-af6d5b53d718

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9588

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:05:11.679872Z

## Updated at

2023-05-14T10:01:12.228243Z

## Published at

2023-05-14T15:01:12.854888Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for LiP / P2_1/c (14) / materials id 9588
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiP / P2_1/c (14)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: MaDIS
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: LiP
  schema: not_defined
- subject: P2_1/c (14)
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://www.materialsproject.org/materials/mp-9588/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: LiP
  description: LiP
  identifier: mp-9588

## Chemical composition

- identifier: mp-9588
  description: LiP, Z=8

## Structure for specimen

- description: LiP / P2_1/c (14)
  category_description: LiP / P2_1/c (14)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: 7cdcd7ae-faad-478b-8613-647cfa42f3e5
  filename: band_structure.png
  content_type: image/png
  size: 97206
  md5: 9929e57ab84943a6ce19d1df00db3519
- id: 648fc4a6-91c7-466c-9240-e14b88075bb9
  filename: projected_dos.png
  content_type: image/png
  size: 44177
  md5: 9d0207aa2625943aad04479c7459c14a
- id: 28cbe8c2-c144-45f2-91e3-97072aab822a
  filename: thermal_properties.png
  content_type: image/png
  size: 27021
  md5: f3599976a76958e48a9109ced32d98f2
- id: 665584c0-3b99-4a6d-b5fe-4cf6d51de15a
  filename: total_dos.png
  content_type: image/png
  size: 23208
  md5: d02b7dfcd082e43e076eb9a8ce5c0fdd
- id: 56831c34-5b8b-413f-a9da-1b8f78c722fb
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 22484
  md5: d5cf8782e5451295ef43939c193cbf1f
- id: d0fd392c-c4b5-4d54-95bc-aa79b1ad3218
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 944
  md5: 79caef2210b492d12fb248f8df68681f

## Thumbnail

fileset_id: 7cdcd7ae-faad-478b-8613-647cfa42f3e5
filename: band_structure.png